[gmx-users] problem about rmsd

sudheer babu sudheer.pbm07 at gmail.com
Fri Mar 21 18:24:10 CET 2008


Thanks for your reply,
I am mentioning commands, from crashing the simulation
1. tpbconv  -f  protein.trr  -s protein.tpr -e protein.edr -n index.ndx -o
out.tpr
2.mdrun -v -deffnm -o out.tpr
3.trjcat -f 633ps_pro.xtc 1ns_pro.xtc -settime -o
  it asked time I mentioned  0 and 633, then it shown that 900ps trajectory
files wirte into trjout.xtc
4.g_rms -f trjout.xtc -s em_wat.gro -pbc -o 1ns_rmsd
5. by using this plotted graph it shown values till 900ps on x-axis in
gnuplot
is there any way to get 1000ps simulation values?
Thanks in advance.
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